[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

C27H23ClN2O4 — CID 23832070

IUPAC[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H23ClN2O4/c1-3-22(25(31)29-19-13-9-12-18(28)16-19)34-27(33)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)
InChIKeyOSJGJJYBPRJVAY-UHFFFAOYSA-N
MW474.94 g/mol
LogP5.43
Rot. Bonds6

About [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate

[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 23832070) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID23832070
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Name[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C27H23ClN2O4/c1-3-22(25(31)29-19-13-9-12-18(28)16-19)34-27(33)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)
InChIKeyOSJGJJYBPRJVAY-UHFFFAOYSA-N
XLogP5.43
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.94
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
CID 23888274
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23888270
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23860376
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23972270
[1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23773886
[1-oxo-1-(pyridin-3-ylamino)propan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23831848
(1-anilino-1-oxobutan-2-yl) 5-chloro-2-hydroxybenzoate
CID 18122281

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 23832070) is [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is CCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is OSJGJJYBPRJVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-3-22(25(31)29-19-13-9-12-18(28)16-19)34-27(33)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31).
What are the key properties of [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate?
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 23832070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).